Computational chemistry: applications and new technologies/ edted by Ponnadurai Ramasami.

Owono Luc C. O.,; Oloba-Whenu Oluwakemi A.,; Rhyman Lydia; Adigun Rasheed Adewale; Bekono Boris D.,; Bhalekar Sulochana; Parlak Cemal; Oluwasegun Bamidele Joshua; Isanbor Chukwuemeka; Eni Donatus B.,; Junaid Idris O.,; Alakanse Oluwaseun Suleiman; Akintemi Eric O.,; Olasegun Abdulsalami Ibrahim; Oche Ambrose George; Adelani Alabi Kazeem; Kuznetsov Aleksey E.,; Adigun Temidayo Olamide; Megnassan Eugène; Mammino Liliana; Tolufashe Gideon F.,; Semire Banjo; Sona Alfred N.,; Ambrose George Oche; Igunnu Adedoyin; Bhagwat Archana; Bello Isa Adewale; Adeoye Moriam Dasola; Sekar Nagaiyan; Bilonda Mireille K.,; Aderinto Shukurat Modupe; Sümeyra Atan Berna; Opoku Francis; Ntie-Kang Fidele; Govender Penny P.,; Olagboye Sulaimon; Yusuf Tunde L.,; Ramasami Ponnadurai; Abdulsalami Ibrahim Olasegun; Shinde Suvidha

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dc.contributor.author	Abdulsalami Ibrahim Olasegun
dc.contributor.author	Adelani Alabi Kazeem
dc.contributor.author	Adeoye Moriam Dasola
dc.contributor.author	Aderinto Shukurat Modupe
dc.contributor.author	Adigun Rasheed Adewale
dc.contributor.author	Adigun Temidayo Olamide
dc.contributor.author	Akintemi Eric O.,
dc.contributor.author	Alakanse Oluwaseun Suleiman
dc.contributor.author	Ambrose George Oche
dc.contributor.author	Bekono Boris D.,
dc.contributor.author	Bello Isa Adewale
dc.contributor.author	Bhagwat Archana
dc.contributor.author	Bhalekar Sulochana
dc.contributor.author	Bilonda Mireille K.,
dc.contributor.author	Eni Donatus B.,
dc.contributor.author	Govender Penny P.,
dc.contributor.author	Igunnu Adedoyin
dc.contributor.author	Isanbor Chukwuemeka
dc.contributor.author	Junaid Idris O.,
dc.contributor.author	Kuznetsov Aleksey E.,
dc.contributor.author	Mammino Liliana
dc.contributor.author	Megnassan Eugène
dc.contributor.author	Ntie-Kang Fidele
dc.contributor.author	Oche Ambrose George
dc.contributor.author	Olagboye Sulaimon
dc.contributor.author	Olasegun Abdulsalami Ibrahim
dc.contributor.author	Oloba-Whenu Oluwakemi A.,
dc.contributor.author	Oluwasegun Bamidele Joshua
dc.contributor.author	Opoku Francis
dc.contributor.author	Owono Luc C. O.,
dc.contributor.author	Parlak Cemal
dc.contributor.author	Ramasami Ponnadurai
dc.contributor.author	Rhyman Lydia
dc.contributor.author	Sekar Nagaiyan
dc.contributor.author	Semire Banjo
dc.contributor.author	Shinde Suvidha
dc.contributor.author	Sona Alfred N.,
dc.contributor.author	Sümeyra Atan Berna
dc.contributor.author	Tolufashe Gideon F.,
dc.contributor.author	Yusuf Tunde L.,
dc.date.accessioned	2024-01-29T23:11:58Z
dc.date.available	2024-01-29T23:11:58Z
dc.date.issued	2021
dc.identifier.citation	Computational chemistry: applications and new technologies - 1 online resource (xiv, 260 pages) : - URL: https://libweb.kpfu.ru/ebsco/pdf/2999438.pdf
dc.identifier.isbn	3110682044
dc.identifier.isbn	9783110682199
dc.identifier.isbn	3110682192
dc.identifier.isbn	9783110682045
dc.identifier.uri	https://dspace.kpfu.ru/xmlui/handle/net/181889
dc.description	Includes bibliographical references and index.
dc.description.abstract	Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field, with real-life examples of where computational technologies serves as an indispensible tool.
dc.description.tableofcontents	Corresponding authors -- 1. Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations -- 2. Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering -- 3. Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor - complete density functional theory (DFT), TDDFT and nonlinear optical study -- 4. Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study -- 5. Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells -- 6. Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 -- 7. Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes -- 8. Review of research of nanocomposites based on graphene quantum dots -- 9. A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine -- 10. Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea -- 11. Computational studies of biologically active alkaloids of plant origin: an overview -- 12. Investigating the biological actions of some Schiff bases using density functional theory study -- 13. Molecular mechanics approaches for rational drug design: forcefields and solvation models -- Index.
dc.language	English
dc.language.iso	en
dc.subject.other	Chemistry -- Data processing.
dc.subject.other	Computational chemistry.
dc.subject.other	Chemoinformatik.
dc.subject.other	Theoretische Chemie.
dc.subject.other	Theoretische Physik.
dc.subject.other	SCIENCE / Chemistry / Computational & Molecular Modeling.
dc.subject.other	Chemistry -- Data processing.
dc.subject.other	Computational chemistry.
dc.subject.other	Electronic books.
dc.title	Computational chemistry: applications and new technologies/ edted by Ponnadurai Ramasami.
dc.type	Book
dc.description.pages	1 online resource (xiv, 260 pages) :
dc.collection	Электронно-библиотечные системы
dc.source.id	EN05CEBSCO05C3731